N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide

C21H20ClN3O3 — CID 91632335

IUPACN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)NCCN1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C21H20ClN3O3/c22-16-5-6-19-15(9-16)12-25(21(27)13-28-19)8-7-23-20(26)10-14-11-24-18-4-2-1-3-17(14)18/h1-6,9,11,24H,7-8,10,12-13H2,(H,23,26)
InChIKeyFVSRXRWGSNFVMH-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.90
Rot. Bonds5

About N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide

N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 91632335) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
PubChem CID91632335
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccccc12)NCCN1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C21H20ClN3O3/c22-16-5-6-19-15(9-16)12-25(21(27)13-28-19)8-7-23-20(26)10-14-11-24-18-4-2-1-3-17(14)18/h1-6,9,11,24H,7-8,10,12-13H2,(H,23,26)
InChIKeyFVSRXRWGSNFVMH-UHFFFAOYSA-N
XLogP2.90
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]acetamide
CID 91632314
2-(1H-indol-3-yl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
CID 110743638
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 45165586
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-(1H-indol-3-yl)acetamide
CID 121059174
N-[2-(4-chlorophenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 2114473
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
2-(1H-indol-3-yl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]acetamide
CID 110746348
2-(1H-indol-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 55602446
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 71754378
2-(5-chloro-1H-indol-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 113209503
N-[2-(6-chloroimidazo[1,2-a]pyridin-2-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 110671933
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(1H-indol-3-yl)acetamide
CID 47026499

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide?
The IUPAC name of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide (CID 91632335) is N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide?
The canonical SMILES for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide is O=C(Cc1c[nH]c2ccccc12)NCCN1Cc2cc(Cl)ccc2OCC1=O.
What is the InChIKey of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide?
The InChIKey is FVSRXRWGSNFVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-16-5-6-19-15(9-16)12-25(21(27)13-28-19)8-7-23-20(26)10-14-11-24-18-4-2-1-3-17(14)18/h1-6,9,11,24H,7-8,10,12-13H2,(H,23,26).
What are the key properties of N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide?
N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 397.86 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 91632335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).